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(13Z)-docosenoyl-CoA

MNXM162947 is deprecated and replaced by MNXM1103851
PropertiesImage
MNX_IDMNXM1103851 Image of MNXM1103851
referencechebi:74068
formulaC43H72N7O17P3S
global charge-4
mol weight1084.07
InChIKeyOWGHRDKRIGXBJM-SPZFTOIUSA-J
InChIInChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/b12-11-/t32-,36-,37-,38+,42-/m1/s1
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b12-11-/t32-,36-,37-,38+,42-/m1/s1 Image of MNXM1103851
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]/[CH:11]=[CH:12]\[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][C:34](=[O:52])[S:71][CH2:27][CH2:26][N:45]=[C:33]([CH2:24][CH2:25][N:46]=[C:41]([C@@H:38]([C:43]([CH3:2])([CH3:3])[CH2:29][O:64][P:70]([OH:61])(=[O:62])[O:67][P:69]([OH:59])(=[O:60])[O:63][CH2:28][C@@H:32]1[C@@H:37]([O:66][P:68]([OH:56])([OH:57])=[O:58])[C@@H:36]([OH:53])[C@H:42]([N:50]2[CH:31]=[N:49][C:35]3=[C:39]([NH2:44])[N:47]=[CH:30][N:48]=[C:40]32)[O:65]1)[OH:54])[OH:55])[OH:51]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)20
in models (compartimentalized) 19
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74068
chebi:74068
OWGHRDKRIGXBJM-SPZFTOIUSA-J 		(13Z)-docosenoyl-CoA
13Z-docosenoyl-CoA(4-)
13Z-docosenoyl-coenzyme A(4-)
13cis-docosenoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(13Z)-docosa-13-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
C22:1(n-9) -CoA(4-)
erucoyl-CoA(4-)

seed.compound:cpd24276
seedM:cpd24276
OWGHRDKRIGXBJM-SPZFTOIUSA-J 		(13Z)-docos-13-enoyl-CoA
(Z)-13-docosenoyl-CoA
22:1 cis-13
22:1(n-13)

SLM:000000593
slm:000000593
OWGHRDKRIGXBJM-SPZFTOIUSA-J 		(13Z)-docosenoyl-CoA

metacyc.compound:CPD-14293
metacycM:CPD-14293
OWGHRDKRIGXBJM-SPZFTOIUSA-J 		(13Z)-docosenoyl-CoA
(13Z)-docos-13-enoyl-CoA
(Z)-13-docosenoyl-CoA
13Z-docosenoyl-coenzyme A
13cis-docosenoyl-CoA
22:1 cis-13
22:1(n-13)
erucoyl-CoA

bigg.metabolite:doco13ecoa
biggM:doco13ecoa
OWGHRDKRIGXBJM-SPZFTOIUSA-J 		13-Docosenoyl Coenzyme A

vmhM:doco13ecoa
vmhmetabolite:doco13ecoa
OWGHRDKRIGXBJM-LTBWFSTHSA-J 		13-docosenoylcoa
hmdb:HMDB0062217
OWGHRDKRIGXBJM-SPZFTOIUSA-N 		13Z-docosenoyl-CoA
(13Z)-Docosenoyl-CoA
13Z-Docosenoyl-CoA
13Z-Docosenoyl-coenzyme A
13cis-Docosenoyl-CoA
C22:1(N-9) -CoA
C22:1(N-9)-CoA
CoA(22:1(13Z))
Ercoyl-coenzyme A
Erucoyl-CoA
Erucyl-CoA
Erucyl-coenzyme A
S-Erucyl-coenzyme A
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-{[2-({2-[(13Z)-docos-13-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
erucoyl-coenzyme A
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(13Z)-docos-13-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

bigg.metabolite:CE5155
biggM:CE5155
OWGHRDKRIGXBJM-SPZFTOIUSA-J 		Cis-13-docosenoyl-CoA

seed.compound:cpd16345
seedM:cpd16345
kegg.compound:C16531
keggC:C16531
OWGHRDKRIGXBJM-SPZFTOIUSA-J
OWGHRDKRIGXBJM-SPZFTOIUSA-N 		Docosenoyl-CoA
(13Z)-Docosenoyl-CoA

vmhM:CE5155
vmhmetabolite:CE5155
OWGHRDKRIGXBJM-SPZFTOIUSA-J 		cis-13-docosenoyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(13Z)-docos-13-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)

CHEBI:74106
chebi:74106
OWGHRDKRIGXBJM-SPZFTOIUSA-N 		erucoyl-CoA
(13Z)-docosenoyl-CoA
13Z-docosenoyl-CoA
13Z-docosenoyl-coenzyme A
13cis-docosenoyl-CoA
C22:1(n-9) -CoA
C22:1(n-9)-CoA
docosenoyl-CoA

lipidmaps:LMFA07050318
lipidmapsM:LMFA07050318
OWGHRDKRIGXBJM-SPZFTOIUSA-N 		erucoyl-CoA
13Z-docosenoyl-CoA
13Z-docosenoyl-coenzyme A
13cis-docosenoyl-CoA
C22:1(n-9) -CoA
C22:1(n-9)-CoA
CoA 22:1

hmdb:HMDB62217
chebi:80548
biggM:M_CE5155
biggM:M_doco13ecoa
keggC:M_C16531
seedM:M_cpd16345
seedM:M_cpd24276
vmhM:M_CE5155
vmhM:M_doco13ecoa 		secondary/obsolete/fantasy identifier